Found 12 results

Search term: MF = 'C_{10}H_{16}Cl_{2}N_{4}O_{3}'
ChemSpider 2D Image | (2R,3R,4R,5R)-2-{[4,5-Bis(chloromethyl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-3,4-pyrrolidinediol | C10H16Cl2N4O3

(2R,3R,4R,5R)-2-{[4,5-Bis(chloromethyl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-3,4-pyrrolidinediol

  • Molecular FormulaC10H16Cl2N4O3
  • Average mass311.165 Da
  • Monoisotopic mass310.059937 Da
  • ChemSpider ID9349470

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3R,4R,5R)-2-{[4,5-Bis(chlormethyl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2-{[4,5-Bis(chloromethyl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2R,3R,4R,5R)-2-{[4,5-Bis(chlorométhyl)-1H-1,2,3-triazol-1-yl]méthyl}-5-(hydroxyméthyl)-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
3,4-Pyrrolidinediol, 2-[[4,5-bis(chloromethyl)-1H-1,2,3-triazol-1-yl]methyl]-5-(hydroxymethyl)-, (2R,3R,4R,5R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 572.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.1±32.9 °C
Index of Refraction: 1.726
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -3.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 172.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-013  (Modified Grain method)
    Subcooled liquid VP: 4.05E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -14.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.3425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3425
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5775
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.4E-009 Pa (4.05E-011 mm Hg)
  Log Koa (Koawin est  ): 13.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  556 
       Octanol/air (Koa) model:  5.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4870 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.8
      Log Koc:  2.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+013  hours   (5.879E+011 days)
    Half-Life from Model Lake : 1.539E+014  hours   (6.413E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09e-005       2.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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